4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide

C21H22ClN3O3 — CID 56964968

IUPAC4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NC(CO)c2ccc(Oc3ccccc3)cc2)c1Cl
InChIInChI=1S/C21H22ClN3O3/c1-3-17-19(22)20(25(2)24-17)21(27)23-18(13-26)14-9-11-16(12-10-14)28-15-7-5-4-6-8-15/h4-12,18,26H,3,13H2,1-2H3,(H,23,27)
InChIKeyGCSAMEKCILBNGB-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.89
Rot. Bonds7

About 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide

4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide (PubChem CID 56964968) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
PubChem CID56964968
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide
SMILESCCc1nn(C)c(C(=O)NC(CO)c2ccc(Oc3ccccc3)cc2)c1Cl
InChIInChI=1S/C21H22ClN3O3/c1-3-17-19(22)20(25(2)24-17)21(27)23-18(13-26)14-9-11-16(12-10-14)28-15-7-5-4-6-8-15/h4-12,18,26H,3,13H2,1-2H3,(H,23,27)
InChIKeyGCSAMEKCILBNGB-UHFFFAOYSA-N
XLogP3.89
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide (CID 56964968) is 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide is CCc1nn(C)c(C(=O)NC(CO)c2ccc(Oc3ccccc3)cc2)c1Cl.
What is the InChIKey of 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is GCSAMEKCILBNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-3-17-19(22)20(25(2)24-17)21(27)23-18(13-26)14-9-11-16(12-10-14)28-15-7-5-4-6-8-15/h4-12,18,26H,3,13H2,1-2H3,(H,23,27).
What are the key properties of 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide?
4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-ethyl-N-[2-hydroxy-1-(4-phenoxyphenyl)ethyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 56964968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).